butyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C21H25NO4 — CID 5389779

IUPACbutyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCOC(=O)C1[C@H]2C(=O)N(CCc3ccccc3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C21H25NO4/c1-2-3-13-25-20(24)17-16-9-11-21(26-16)14-22(19(23)18(17)21)12-10-15-7-5-4-6-8-15/h4-9,11,16-18H,2-3,10,12-14H2,1H3/t16-,17?,18+,21-/m1/s1
InChIKeyBJLOPVKFECOISX-PJNGNRRGSA-N
MW355.43 g/mol
LogP2.35
Rot. Bonds7

About butyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

butyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 5389779) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is butyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namebutyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID5389779
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namebutyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCOC(=O)C1[C@H]2C(=O)N(CCc3ccccc3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C21H25NO4/c1-2-3-13-25-20(24)17-16-9-11-21(26-16)14-22(19(23)18(17)21)12-10-15-7-5-4-6-8-15/h4-9,11,16-18H,2-3,10,12-14H2,1H3/t16-,17?,18+,21-/m1/s1
InChIKeyBJLOPVKFECOISX-PJNGNRRGSA-N
XLogP2.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of butyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 5389779) is butyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for butyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for butyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCCCOC(=O)C1[C@H]2C(=O)N(CCc3ccccc3)C[C@]23C=C[C@H]1O3.
What is the InChIKey of butyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is BJLOPVKFECOISX-PJNGNRRGSA-N. The full InChI is InChI=1S/C21H25NO4/c1-2-3-13-25-20(24)17-16-9-11-21(26-16)14-22(19(23)18(17)21)12-10-15-7-5-4-6-8-15/h4-9,11,16-18H,2-3,10,12-14H2,1H3/t16-,17?,18+,21-/m1/s1.
What are the key properties of butyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
butyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 5389779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).